This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 93805-22-2
SMILES : CC(C)=CCCC(C)CCOC(=O)COc1ccccc1
CHEM : 3,7-dimethyloct-6-enyl 2-phenoxyacetate
MOL FOR: C18 H26 O3
MOL WT : 290.41
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 357.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.31E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00308 (Modified Grain method)
Subcooled liquid VP: 8.81E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0118 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1548
log Kow used: 5.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.22911 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.14E-005 atm-m3/mole (7.24E+000 Pa-m3/mole)
Group Method: 1.77E-004 atm-m3/mole (1.80E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.702E-005 atm-m3/mole (5.778E+000 Pa-m3/mole)
VP: 2.31E-005 mm Hg (source: MPBPVP)
WS: 0.155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.80 (KowWin est)
Log Kaw used: -2.535 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0435
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6615 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7397 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6321
Biowin6 (MITI Non-Linear Model): 0.6561
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5788
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0117 Pa (8.81E-005 mm Hg)
Log Koa (Koawin est ): 8.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000255
Octanol/air (Koa) model: 5.31E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00914
Mackay model : 0.02
Octanol/air (Koa) model: 0.00423
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.3576 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.075 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0146 (Junge-Pankow, Mackay avg)
0.00423 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7517 L/kg (MCI method)
Log Koc: 3.876 (MCI method)
Koc : 1.329E+004 L/kg (Kow method)
Log Koc: 4.124 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.569E+000 L/mol-sec
Kb Half-Life at pH 8: 2.248 days
Kb Half-Life at pH 7: 22.479 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.495 (BCF = 3128 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2636 days (HL = 0.545 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.310 (BCF = 204)
Log BAF Arnot-Gobas method (upper trophic) = 2.314 (BAF = 206.1)
log Kow used: 5.80 (estimated)
Volatilization from Water:
Henry LC: 7.14E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 15.71 hours
Half-Life from Model Lake : 314.3 hours (13.1 days)
Removal In Wastewater Treatment:
Total removal: 91.10 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.22 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0274 0.493 1000
Water 13.4 900 1000
Soil 80.9 1.8e+003 1000
Sediment 5.66 8.1e+003 0
Persistence Time: 1.06e+003 hr